Article
Chemistry, Physical
Efrain Vento-Lujano, Luis A. Gonzalez
Summary: Ce-doped SrTiO3 nanoparticles exhibited excellent photocatalytic performance, with the best balance achieved between enhanced light absorption induced by surface defects and defect-induced carrier traps, resulting in a dye removal efficiency of 95.10% for methylene blue after 120 minutes of simulated sunlight irradiation.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Inorganic & Nuclear
Manasa Sunku, Ravi Gundeboina, C. H. Shilpa Chakra, Vimala Kaniki Reddy, M. Vithal
Summary: This study presents a reliable design of a nitrogen and carbon doped CoSb2O6 photocatalyst for the efficient degradation of dye-contaminated water, showing remarkable photodegradation activities of up to 99% in 120 mins under visible light irradiation.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Environmental Sciences
Muhammad Shahid Nadeem, Tauseef Munawar, Faisal Mukhtar, Sana Batool, Murtaza Hasan, Usman Ali Akbar, Abbas Saeed Hakeem, Faisal Iqbal
Summary: A well-matched direct Z-scheme ZnNiNdO/CdS heterojunction was fabricated and characterized. The composite showed enhanced photocatalytic and antibacterial performance through co-doping and tuning of the energy bandgap.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Materials Science, Ceramics
Dongwen Gao, Li Wang, Xueqiong Su
Summary: This study investigates the influence of different doping ratios on the composition, structure, morphology, and luminescence properties of bulk ceramics, determining the optimum doping ratio in this range. The research enhances the optical performance of the material, suggesting improved microstructural, optical, and electrical properties for potential use in new optoelectronic devices.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Multidisciplinary
Sheng Chu, Jingjing Shao, Hongyu Qu, Xintie Wang, Rui Xiao, Huiyan Zhang
Summary: Efficient and selective photooxidation of biomass-based 5-hydroxymethylfurfural (HMF) to 2, 5-diformylfuran (DFF) was achieved using a metal-free polyimide (PI). The PI demonstrated high DFF selectivity of 91% and high apparent quantum efficiency of 1.13%, outperforming graphitic carbon nitride. The band structure and photooxidation capability of the PI could be modulated by changing the molar ratio of amine and anhydride, as confirmed by experimental measurements and theoretical calculations. Holes and superoxide radicals were identified as crucial factors in the photooxidation process.
Article
Chemistry, Inorganic & Nuclear
Iqbal Ahmad, Mehwish Aslam, Uzma Jabeen, Muhammad Nadeem Zafar, Muhammad Najam Khan Malghani, Norah Alwadai, Fwzah H. Alshammari, Amani Saleh Almuslem, Zahid Ullah
Summary: In this study, nickel-modified zinc oxide (ZnO) photocatalysts were synthesized using a wet chemical approach. The properties of the photocatalysts were investigated using optical and structural characterization techniques. It was found that the introduction of nickel shifted the band gap of ZnO nanocatalysts to a lower wavelength and improved the photocatalytic activity.
INORGANICA CHIMICA ACTA
(2022)
Article
Engineering, Environmental
Hehe Ren, Fuhua Huang, Jiamin Jiang, Li Wang, Jinglai Zhang
Summary: Utilization of the whole solar spectrum for photocatalysis remains a challenging yet interesting topic. In this study, a series of novel photocatalysts were synthesized with high stability and excellent photocatalytic activity for the decomposition of RhB. By optimizing doping amount and ratios, the degradation rate of RhB was significantly improved compared to traditional photocatalysts. The research also found that simply increasing the size of upconversion nanoparticles is not the most effective way to enhance photocatalytic activity.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Yuchen Wei, Qinggong Ji, Kai Wang, Jian Zhang, Jinfen Niu, Xiaojiao Yu, Sergio Navalon
Summary: In this study, a Pr-doped p-Cu2O thin film was prepared on indium tin oxide conductive glass by electrochemical deposition. The effect of Pr doping on the structure, morphology, and physicochemical properties of p-Cu2O was investigated. The results showed that Pr doping increased the carrier concentration and flat band potential of p-Cu2O, improving its photocatalytic performance.
Article
Chemistry, Physical
Yuepeng Liu, Shuo Zhao, Chao Zhang, Jiasheng Fang, Liying Xie, Yuming Zhou, Shuping Zhuo
Summary: The study demonstrates the enhancement of photocatalytic performance of carbon nitride through carbon doping and hollow tubular structure, leading to a significant increase in hydrogen evolution rate. The carbon content has a significant impact on the structure and photocatalytic activity of carbon nitride, while the hollow tubular structure can increase the specific surface area and visible light absorption capacity.
Review
Chemistry, Multidisciplinary
Yilong Yang, Wantong Niu, Liyun Dang, Yanli Mao, Junshu Wu, Kaidong Xu
Summary: This review provides an overview of the latest progress in modifying g-C3N4 through doping strategies to enhance the efficiency of photocatalytic water splitting. The challenges and future research directions of g-C3N4 photocatalysts are also highlighted.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Physical
Hardy Shuwanto, Hairus Abdullah, Dong-Hau Kuo, Noto Susanto Gultom
Summary: Y-doped Zn(O,S) nanocatalysts were successfully synthesized and utilized for photocatalytic hydrogen evolution reaction and hydrogenation reaction. The formation of oxysulfide was confirmed by XRD, SAED, and DRS analyses. The mechanisms of HER and PHR were proposed, including steps of solvation, adsorption, pinning, and surface hydrogenation reactions.
APPLIED SURFACE SCIENCE
(2021)
Article
Engineering, Environmental
Prerna Attri, Preeti Garg, Moondeep Chauhan, Rajender Singh, Ramesh K. Sharma, Sandeep Kumar, Dong-Kwon Lim, Ganga Ram Chaudhary
Summary: Here, we presented the fabrication of well-crystalline metal-doped BiOCl nanoscale photocatalytic materials through solvothermal synthetic route. Ni doping significantly improved the photocatalytic and antibacterial behavior of BiOCl. The morphological study showed that different metal dopings led to the formation of nanosheet (Ni, Cd), nanoflower (Mo), and nanodisc (Co) morphologies, while Ni doping resulted in large size nanosheets with increased surface area and improved porous structure. The inclusion of Ni into BiOCl nanostructure shifted the band gap and reduced electron-hole recombination, contributing to its excellent photocatalytic performance. Additionally, Ni-BiOCl exhibited excellent photocatalytic antibacterial activity against S. aureus bacteria under visible light.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Materials Science, Ceramics
G. Mohan Kumar, V Ganesh, D. J. Lee, H. C. Jeon, D. Y. Kim, T. W. Kang, P. Ilanchezhiyan
Summary: The Ni doping in ZnWO4 nanorods resulted in different photo-physical properties and improved photocatalytic performance. Increasing the Ni dopant concentration increased defects, improved stability and adsorption efficiency, accelerated charge transfer process, and efficiently enhanced photocatalytic activity. Additionally, Ni doping enhanced electronic conductivity, which further improved overall photocatalytic activities.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Applied
Lei Wang, Yingying Ma, Daxiang Xie, Mengzhu Zhang, Ning Zuo, Nchare Mominou, Chunyu Jing
Summary: By utilizing defect-rich Pr/Ce-N-TiO2 photocatalyst, the carbon-sulfur bonds of thiophene sulfides were successfully broken, demonstrating excellent desulfurization efficiency. Additionally, the proper content of defects on the catalyst surface significantly enhanced the activity of oxidation and in situ hydrogenation of dibenzothiophenes.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Hengming Huang, Kan Hu, Chen Xue, Zhiliang Wang, Zhenggang Fang, Ling Zhou, Menglong Sun, Zhongzi Xu, Jiahui Kou, Lianzhou Wang, Chunhua Lu
Summary: A metal-free two-dimensional pi-conjugated hybrid g-C3N4 photocatalyst with tunable band structure was successfully prepared, showing enhanced visible-light H-2 production activity. This study provides a new strategy for constructing efficient photocatalytic water splitting materials by developing metal-free g-C3N4 hybrids.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Md Eleas Kobir, Asif Ahmed, Md Abul Hasan Roni, Unesco Chakma, Md Ruhul Amin, Akhel Chandro, Ajoy Kumer
Summary: This study investigates the potential drugs for lung cancer through the prediction of anti-cancer activity and molecular docking experiments on polysaccharide derivatives. The results show that some polysaccharide derivatives exhibit high anti-lung cancer activity, even better than approved drugs. Additionally, the protein-ligand interactions and active sites of proteins are studied, providing important clues for understanding the mechanism of anti-lung cancer effects.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Moly Rani, Ashutosh Nath, Ajoy Kumer
Summary: In-silico study has been employed to search for effective cancer drugs in breast cancer. Nine derivatives were studied and compared to FDA-approved drugs. The study revealed that three compounds had higher anticancer activity.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Organic
F. M. Mashood Ahamed, Sampath Chinnam, Malathi Challa, Gurushantha Kariyanna, Ajoy Kumer, Sapana Jadoun, Ahmad Salawi, Abdullah G. Al-Sehemi, Unesco Chakma, Md. Abdullah Al Mashud, Indu Kumari
Summary: A Schiff base was synthesized by reacting 2-amino-5-bromo pyridine and ethyl acetoacetate, and the electronic properties were investigated using density functional theory (DFT). The docking study revealed that the ligands L07 showed similar efficacy to standard drugs against different variants of SARS-CoV-2. Molecular dynamics study indicated that the molecule L07 exhibited better stability as an oral drug against the SARS-CoV-2 viral pathogen variants.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Physics, Condensed Matter
Mohammad Jahidul Islam, Md. Sabbir Hasan Sohag, Unesco Chakma, Ajoy Kumer, Md. Monsur Alam, Mohammed Nazrul Islam Khan
Summary: The stannite structured ZnAg2SnS4 is developed as an excellent photocatalytic material to meet the increasing demands for organic and waste water treatment. The computational screening using density functional theory with the PBE-ballpark method is performed to determine its structural and optical characteristics. The study indicates that after Fe doping, ZnAg2Sn0.93Fe0.07S4 can absorb a variety of UV radiation and exhibit potential as a photocatalyst.
ADVANCES IN CONDENSED MATTER PHYSICS
(2023)
Article
Multidisciplinary Sciences
Mahbub Alam, Mohammed Nurul Abser, Ajoy Kumer, Md Mosharef Hossain Bhuiyan, Parul Akter, Md Emdad Hossain, Unesco Chakma
Summary: The thiosemicarbazones and their derivatives were synthesized and characterized, and their drug likeness and bioavailability properties were evaluated. Quantum calculations and docking studies were performed to assess the binding affinity of these compounds against human pathogenic bacteria and fungi. The synthesized derivatives showed higher affinity than standard drugs, and in-vitro tests confirmed their antimicrobial activity against certain pathogens.
Article
Biochemical Research Methods
Md. Golam Mortuza, Md Abul Hasan Roni, Ajoy Kumer, Suvro Biswas, Md. Abu Saleh, Shirmin Islam, Samia Sadaf, Fahmida Akther
Summary: This study aims to find potential lead compounds from alkaloids with antiviral and other biological properties that selectively target the main SARS-CoV-2 protease (M-pro) for COVID-19 treatment. Several alkaloids with potential therapeutic effects were identified through assessments of antiviral activity, molecular electrostatic potential surface (MEPS), and toxicity. These alkaloids were compared to conventional antivirals and proposed as enhanced SARS-CoV-2 inhibitors.
BIOCHEMISTRY RESEARCH INTERNATIONAL
(2023)
Article
Chemistry, Physical
Unesco Chakma, Md. Hazrat Ali, Durjoy Kumar Das, Jui Rozline Boidya, Md. Barkat Ullah Khan, Md. Sultan Mahmud, Md. Likhon Hasan, Md. Rokanuzzaman, Mahadi Hassan Taraq, Zubair Ahmad, Abdul Kaiyum, Ajoy Kumer
Summary: Initially, density approximations and generalised gradient approximations (GGA) functional of DFT were used to determine the electronic structure and GGA method was found to be more accurate for calculation of band structures, DOS, PDOS, and optical properties of ZrO2, Zr-0.Si-93(0).O-07(2) and Zr0.86Si0.O-14(2) using various DFT functionals. The choice of Pseudopotential (PP) significantly affects the transferability of electrons and the norm-conserving PP was found to be the most accurate method for determining the electronic structure. Additional simulations were conducted to evaluate the nature of orbitals, as well as the chemical reactivity, quantum properties, and toxicity of the materials. The in silico study suggests that these materials are non-toxic, non-carcinogenic, and not readily biodegradable.
MOLECULAR SIMULATION
(2023)
Article
Chemistry, Multidisciplinary
Md. Hazrat Ali, Md. Abul Kalam Azad, K. A. Khan, Md. Obaidur Rahman, Unesco Chakma, Ajoy Kumer
Summary: This study investigates the crystallographic characteristics and nanostructures of silver nanoparticles extracted from natural resources. Biosynthetic silver nanoparticles were synthesized using Pathor Kuchi leaf (PKL) extract, and their crystal structures and characteristics were analyzed. The study demonstrates that the synthesis of silver nanoparticles using PKL leaf is a clean, cost-effective, environmentally sustainable, non-toxic, and efficient route. Additionally, the study reveals the potential for using low-cost natural resources in the production of silver nanoparticles.
Article
Chemistry, Multidisciplinary
Kabir M. Uddin, Mohiuddin Sakib, Siam Siraji, Riaz Uddin, Shofiur Rahman, Abdullah Alodhayb, Khuloud A. Alibrahim, Ajoy Kumer, M. Mahbubul Matin, Md. Mosharef H. Bhuiyan
Summary: In this study, two novel series of derivatives (1-6) were synthesized using microwave-assisted Knoevenagel condensation. The synthesized compounds were characterized and evaluated for their pharmacodynamics, toxicity profiles, and biological activities. In silico studies, including prediction of activity spectra for substances (PASS) and absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies, were conducted. Molecular docking and molecular dynamics (MD) simulation were employed to investigate the binding mode, interaction sites, and thermodynamic stability of the derivatives. Compound 3 showed promising potential as a new anticancer and antiparasitic drug, but further research is needed to validate its efficacy.
Article
Chemistry, Applied
Mohammad Atiqur Rahman, Unesco Chakma, Ajoy Kumer, Md Rezaur Rahman, Mohammed Mahbubul Matin
Summary: This study investigates the structure, properties, and binding affinities of thioglucosides with hepatitis virus proteases. The findings suggest that thioglucosides have the potential to be developed as effective anti-hepatitis drugs.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
P. Matin, M. M. Matin, Md. R. Rahman, A. Kumer
Summary: Extensive research has shown that sugar ester (SE)-type biomolecules play important roles in various areas. This study successfully synthesized a target compound and conducted molecular docking studies to analyze its antifungal activity.
PHYSICAL CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
B. P. Akhouri, R. Perween, J. R. Solana
Summary: Monte Carlo simulations are used to obtain the equation of state and internal energy of fluids with Mie n-m potentials, and its performance is tested against a third order perturbation theory. The theory is then applied to tune the potentials for real fluids and achieve accurate fit with experimental data.
MOLECULAR SIMULATION
(2024)
Article
Chemistry, Physical
Malaisamy Veerapandian, Nagarajan Hemavathy, Alagesan Karthika, Jayaraman Manikandan, Umashankar Vetrivel, Jeyaraman Jeyakanthan
Summary: This study investigates the conformational stability and flexibility of SpeB enzyme and its interactions with substrate. The research finds that neutral pH 7 and alkaline pH 11 are the optimal conditions for stable binding between SpeB and substrate.
MOLECULAR SIMULATION
(2024)
Article
Chemistry, Physical
Maipelo Nyepetsi, Olayinka A. Oyetunji, Foster Mbaiwa
Summary: Biodiesel, a potential alternative to fossil-based fuels, has limitations such as high viscosity, pour point, and cloud point. This study used ReaxFF molecular dynamics to investigate the decarboxylation of methyl palmitate using different catalysts. The presence of alpha-NiMoO4 and beta-NiMoO4 accelerated the reactions and resulted in higher quantities of stable products. Ni3Mo catalyst showed an initial rapid formation of products followed by a decrease. All reactions followed first-order kinetics, and the catalysts reduced the activation energies.
MOLECULAR SIMULATION
(2024)